USER MOD reduce.3.24.130724 H: found=0, std=0, add=54, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 54 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 3 THR OG1 : rot 180:sc= 0.109 USER MOD Set 1.2: A 5 SER OG : rot -102:sc= 0.109 USER MOD Single : A 9 GLN : amide:sc= -0.162 K(o=-0.16,f=-2.1!) USER MOD Single : A 10 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 32 N THR A 3 -2.192 -0.692 2.089 1.00 0.00 N ATOM 33 CA THR A 3 -3.322 0.186 2.365 1.00 0.00 C ATOM 34 C THR A 3 -3.515 1.196 1.239 1.00 0.00 C ATOM 35 O THR A 3 -2.571 1.533 0.525 1.00 0.00 O ATOM 36 CB THR A 3 -3.114 0.919 3.691 1.00 0.00 C ATOM 37 OG1 THR A 3 -2.424 2.139 3.488 1.00 0.00 O ATOM 38 CG2 THR A 3 -2.330 0.112 4.705 1.00 0.00 C ATOM 0 HA THR A 3 -4.219 -0.430 2.434 1.00 0.00 H new ATOM 0 HB THR A 3 -4.116 1.093 4.084 1.00 0.00 H new ATOM 0 HG1 THR A 3 -2.302 2.593 4.348 1.00 0.00 H new ATOM 0 HG21 THR A 3 -2.219 0.690 5.622 1.00 0.00 H new ATOM 0 HG22 THR A 3 -2.862 -0.814 4.922 1.00 0.00 H new ATOM 0 HG23 THR A 3 -1.345 -0.121 4.301 1.00 0.00 H new ATOM 46 N ALA A 4 -4.746 1.674 1.085 1.00 0.00 N ATOM 47 CA ALA A 4 -5.063 2.646 0.045 1.00 0.00 C ATOM 48 C ALA A 4 -4.344 3.968 0.291 1.00 0.00 C ATOM 49 O ALA A 4 -4.979 5.009 0.459 1.00 0.00 O ATOM 50 CB ALA A 4 -6.565 2.866 -0.031 1.00 0.00 C ATOM 0 H ALA A 4 -5.539 1.404 1.667 1.00 0.00 H new ATOM 0 HA ALA A 4 -4.717 2.247 -0.908 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -6.787 3.594 -0.811 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -7.060 1.923 -0.263 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -6.927 3.239 0.927 1.00 0.00 H new ATOM 56 N SER A 5 -3.015 3.920 0.313 1.00 0.00 N ATOM 57 CA SER A 5 -2.211 5.115 0.538 1.00 0.00 C ATOM 58 C SER A 5 -1.339 5.419 -0.676 1.00 0.00 C ATOM 59 O SER A 5 -1.132 4.563 -1.534 1.00 0.00 O ATOM 60 CB SER A 5 -1.336 4.940 1.780 1.00 0.00 C ATOM 61 OG SER A 5 -0.505 3.799 1.662 1.00 0.00 O ATOM 0 H SER A 5 -2.473 3.066 0.178 1.00 0.00 H new ATOM 0 HA SER A 5 -2.888 5.955 0.696 1.00 0.00 H new ATOM 0 HB2 SER A 5 -0.721 5.828 1.923 1.00 0.00 H new ATOM 0 HB3 SER A 5 -1.968 4.844 2.663 1.00 0.00 H new ATOM 0 HG SER A 5 -0.881 3.064 2.190 1.00 0.00 H new ATOM 67 N ILE A 6 -0.830 6.646 -0.740 1.00 0.00 N ATOM 68 CA ILE A 6 0.017 7.064 -1.848 1.00 0.00 C ATOM 69 C ILE A 6 1.332 7.653 -1.343 1.00 0.00 C ATOM 70 O ILE A 6 1.349 8.731 -0.748 1.00 0.00 O ATOM 71 CB ILE A 6 -0.691 8.107 -2.732 1.00 0.00 C ATOM 72 CG1 ILE A 6 -2.002 7.539 -3.279 1.00 0.00 C ATOM 73 CG2 ILE A 6 0.220 8.544 -3.870 1.00 0.00 C ATOM 74 CD1 ILE A 6 -3.007 8.603 -3.664 1.00 0.00 C ATOM 0 H ILE A 6 -0.991 7.367 -0.037 1.00 0.00 H new ATOM 0 HA ILE A 6 0.224 6.174 -2.442 1.00 0.00 H new ATOM 0 HB ILE A 6 -0.922 8.981 -2.123 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -1.786 6.922 -4.151 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -2.447 6.885 -2.529 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -0.295 9.281 -4.486 1.00 0.00 H new ATOM 0 HG22 ILE A 6 1.129 8.985 -3.460 1.00 0.00 H new ATOM 0 HG23 ILE A 6 0.480 7.679 -4.481 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -3.912 8.128 -4.043 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -3.253 9.205 -2.789 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -2.581 9.243 -4.437 1.00 0.00 H new ATOM 86 N PRO A 7 2.457 6.953 -1.572 1.00 0.00 N ATOM 87 CA PRO A 7 2.472 5.668 -2.275 1.00 0.00 C ATOM 88 C PRO A 7 2.001 4.517 -1.393 1.00 0.00 C ATOM 89 O PRO A 7 2.044 4.603 -0.165 1.00 0.00 O ATOM 90 CB PRO A 7 3.944 5.492 -2.640 1.00 0.00 C ATOM 91 CG PRO A 7 4.682 6.212 -1.563 1.00 0.00 C ATOM 92 CD PRO A 7 3.810 7.371 -1.157 1.00 0.00 C ATOM 0 HA PRO A 7 1.798 5.661 -3.131 1.00 0.00 H new ATOM 0 HB2 PRO A 7 4.221 4.438 -2.676 1.00 0.00 H new ATOM 0 HB3 PRO A 7 4.163 5.913 -3.621 1.00 0.00 H new ATOM 0 HG2 PRO A 7 4.874 5.554 -0.716 1.00 0.00 H new ATOM 0 HG3 PRO A 7 5.651 6.561 -1.921 1.00 0.00 H new ATOM 0 HD2 PRO A 7 3.861 7.554 -0.084 1.00 0.00 H new ATOM 0 HD3 PRO A 7 4.114 8.293 -1.652 1.00 0.00 H new ATOM 100 N PRO A 8 1.545 3.418 -2.013 1.00 0.00 N ATOM 101 CA PRO A 8 1.065 2.239 -1.288 1.00 0.00 C ATOM 102 C PRO A 8 2.199 1.476 -0.610 1.00 0.00 C ATOM 103 O PRO A 8 3.231 1.205 -1.222 1.00 0.00 O ATOM 104 CB PRO A 8 0.427 1.385 -2.385 1.00 0.00 C ATOM 105 CG PRO A 8 1.135 1.784 -3.634 1.00 0.00 C ATOM 106 CD PRO A 8 1.468 3.242 -3.475 1.00 0.00 C ATOM 0 HA PRO A 8 0.380 2.505 -0.483 1.00 0.00 H new ATOM 0 HB2 PRO A 8 0.551 0.321 -2.182 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -0.644 1.572 -2.460 1.00 0.00 H new ATOM 0 HG2 PRO A 8 2.038 1.191 -3.777 1.00 0.00 H new ATOM 0 HG3 PRO A 8 0.505 1.621 -4.508 1.00 0.00 H new ATOM 0 HD2 PRO A 8 2.411 3.494 -3.960 1.00 0.00 H new ATOM 0 HD3 PRO A 8 0.702 3.880 -3.917 1.00 0.00 H new ATOM 114 N GLN A 9 2.000 1.132 0.659 1.00 0.00 N ATOM 115 CA GLN A 9 3.008 0.402 1.420 1.00 0.00 C ATOM 116 C GLN A 9 2.435 -0.900 1.974 1.00 0.00 C ATOM 117 O GLN A 9 1.255 -0.976 2.313 1.00 0.00 O ATOM 118 CB GLN A 9 3.540 1.266 2.564 1.00 0.00 C ATOM 119 CG GLN A 9 5.044 1.486 2.512 1.00 0.00 C ATOM 120 CD GLN A 9 5.427 2.688 1.671 1.00 0.00 C ATOM 121 OE1 GLN A 9 4.632 3.610 1.486 1.00 0.00 O ATOM 122 NE2 GLN A 9 6.652 2.685 1.158 1.00 0.00 N ATOM 0 H GLN A 9 1.151 1.347 1.181 1.00 0.00 H new ATOM 0 HA GLN A 9 3.829 0.159 0.746 1.00 0.00 H new ATOM 0 HB2 GLN A 9 3.039 2.234 2.541 1.00 0.00 H new ATOM 0 HB3 GLN A 9 3.283 0.796 3.513 1.00 0.00 H new ATOM 0 HG2 GLN A 9 5.423 1.620 3.525 1.00 0.00 H new ATOM 0 HG3 GLN A 9 5.524 0.595 2.107 1.00 0.00 H new ATOM 0 HE21 GLN A 9 7.278 1.900 1.337 1.00 0.00 H new ATOM 0 HE22 GLN A 9 6.967 3.468 0.585 1.00 0.00 H new ATOM 131 N CYS A 10 3.282 -1.921 2.063 1.00 0.00 N ATOM 132 CA CYS A 10 2.862 -3.220 2.578 1.00 0.00 C ATOM 133 C CYS A 10 3.627 -3.577 3.846 1.00 0.00 C ATOM 134 O CYS A 10 4.545 -4.397 3.820 1.00 0.00 O ATOM 135 CB CYS A 10 3.075 -4.303 1.518 1.00 0.00 C ATOM 136 SG CYS A 10 1.645 -4.562 0.419 1.00 0.00 S ATOM 0 H CYS A 10 4.262 -1.874 1.785 1.00 0.00 H new ATOM 0 HA CYS A 10 1.801 -3.161 2.821 1.00 0.00 H new ATOM 0 HB2 CYS A 10 3.941 -4.038 0.912 1.00 0.00 H new ATOM 0 HB3 CYS A 10 3.311 -5.243 2.017 1.00 0.00 H new ATOM 0 HG CYS A 10 1.923 -5.494 -0.443 1.00 0.00 H new